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Chemical ID: 5366072
Chemical ID:
5366072
Name [?]:
N-(5-bromo-2-pyridyl)-2-(4-tert-butylthiazol-2-yl)sulfanyl-acetamide
SMILES [?]:
CC(C)(C)c1csc(n1)SCC(=O)Nc2ccc(cn2)Br
InChi [?]:
InChI=1/C14H16BrN3OS2/c1-14(2,3)10-7-20-13(17-10)21-8-12(19)18-11-5-4-9(15)6-16-11/h4-7H,8H2,1-3H3,(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,16,19,6,11,18,5,15,12,8,2,21,20,9,14,13,7,10/E:(1,2,3)/rA:21nCCCCCCSCNSCCONCCCCCNBr/rB:s1;s2;s2;s2;d5;s6;s7;s5d8;s8;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16BrN3OS2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6959 |
Area: | 543.514 |
Solvation: | -3.89194 |
Coulombic: | -29.6751 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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